[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate

C56H61N13O8 — CID 139569389

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3cccc4ccccc34)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C56H61N13O8/c1-35(2)50(66-47(70)19-5-4-8-29-68-48(71)26-27-49(68)72)54(74)63-44(18-11-28-58-55(57)75)53(73)62-41-23-20-37(21-24-41)33-77-56(76)67(30-39-15-10-14-38-13-6-7-16-42(38)39)32-45-64-51(40-22-25-46-59-34-60-69(46)31-40)52(65-45)43-17-9-12-36(3)61-43/h6-7,9-10,12-17,20-27,31,34-35,44,50H,4-5,8,11,18-19,28-30,32-33H2,1-3H3,(H,62,73)(H,63,74)(H,64,65)(H,66,70)(H3,57,58,75)
InChIKeyHGBVKPDCKAXOQY-UHFFFAOYSA-N
MW1044.19 g/mol
LogP6.48
Rot. Bonds24

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 139569389) has the molecular formula C56H61N13O8 and a molecular weight of 1044.19 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
PubChem CID139569389
Molecular FormulaC56H61N13O8
Molecular Weight1044.19 g/mol
Exact Mass1043.48
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3cccc4ccccc34)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C56H61N13O8/c1-35(2)50(66-47(70)19-5-4-8-29-68-48(71)26-27-49(68)72)54(74)63-44(18-11-28-58-55(57)75)53(73)62-41-23-20-37(21-24-41)33-77-56(76)67(30-39-15-10-14-38-13-6-7-16-42(38)39)32-45-64-51(40-22-25-46-59-34-60-69(46)31-40)52(65-45)43-17-9-12-36(3)61-43/h6-7,9-10,12-17,20-27,31,34-35,44,50H,4-5,8,11,18-19,28-30,32-33H2,1-3H3,(H,62,73)(H,63,74)(H,64,65)(H,66,70)(H3,57,58,75)
InChIKeyHGBVKPDCKAXOQY-UHFFFAOYSA-N
XLogP6.48
TPSA281.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.19
LogP ≤ 56.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2-methyl-3-phenylphenyl)methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 161290921
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 158333398
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 139569297
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 5-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 8-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158156161
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
CID 166923607
2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
CID 166923179
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126698491
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 88946145
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
CID 58690391
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate (CID 139569389) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate is Cc1cccc(-c2[nH]c(CN(Cc3cccc4ccccc34)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is HGBVKPDCKAXOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N13O8/c1-35(2)50(66-47(70)19-5-4-8-29-68-48(71)26-27-49(68)72)54(74)63-44(18-11-28-58-55(57)75)53(73)62-41-23-20-37(21-24-41)33-77-56(76)67(30-39-15-10-14-38-13-6-7-16-42(38)39)32-45-64-51(40-22-25-46-59-34-60-69(46)31-40)52(65-45)43-17-9-12-36(3)61-43/h6-7,9-10,12-17,20-27,31,34-35,44,50H,4-5,8,11,18-19,28-30,32-33H2,1-3H3,(H,62,73)(H,63,74)(H,64,65)(H,66,70)(H3,57,58,75).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 1044.19 g/mol, XLogP of 6.48, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 139569389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).